[(1R)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone

C28H27F8NO5S2 — CID 122678514

IUPAC[(1R)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone
SMILESC[C@@H]1CN(C(=O)C2CCS(=O)(=O)CC2)C2CCc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3C21S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C28H27F8NO5S2/c1-16-15-37(24(38)17-10-12-43(39,40)13-11-17)23-9-2-18-14-19(26(30,27(31,32)33)28(34,35)36)3-8-22(18)25(16,23)44(41,42)21-6-4-20(29)5-7-21/h3-8,14,16-17,23H,2,9-13,15H2,1H3/t16-,23?,25?/m1/s1
InChIKeyPDDCPKPORGRAHB-UOMYTMTESA-N
MW673.64 g/mol
LogP5.40
Rot. Bonds4

About [(1R)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone

[(1R)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone (PubChem CID 122678514) has the molecular formula C28H27F8NO5S2 and a molecular weight of 673.64 g/mol. Its IUPAC name is [(1R)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone.

Molecular Properties

Compound Name[(1R)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone
PubChem CID122678514
Molecular FormulaC28H27F8NO5S2
Molecular Weight673.64 g/mol
Exact Mass673.12
IUPAC Name[(1R)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone
SMILESC[C@@H]1CN(C(=O)C2CCS(=O)(=O)CC2)C2CCc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3C21S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C28H27F8NO5S2/c1-16-15-37(24(38)17-10-12-43(39,40)13-11-17)23-9-2-18-14-19(26(30,27(31,32)33)28(34,35)36)3-8-22(18)25(16,23)44(41,42)21-6-4-20(29)5-7-21/h3-8,14,16-17,23H,2,9-13,15H2,1H3/t16-,23?,25?/m1/s1
InChIKeyPDDCPKPORGRAHB-UOMYTMTESA-N
XLogP5.40
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.64
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone?
The IUPAC name of [(1R)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone (CID 122678514) is [(1R)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone.
What is the SMILES notation for [(1R)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone?
The canonical SMILES for [(1R)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone is C[C@@H]1CN(C(=O)C2CCS(=O)(=O)CC2)C2CCc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3C21S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of [(1R)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone?
The InChIKey is PDDCPKPORGRAHB-UOMYTMTESA-N. The full InChI is InChI=1S/C28H27F8NO5S2/c1-16-15-37(24(38)17-10-12-43(39,40)13-11-17)23-9-2-18-14-19(26(30,27(31,32)33)28(34,35)36)3-8-22(18)25(16,23)44(41,42)21-6-4-20(29)5-7-21/h3-8,14,16-17,23H,2,9-13,15H2,1H3/t16-,23?,25?/m1/s1.
What are the key properties of [(1R)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone?
[(1R)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone has a molecular weight of 673.64 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone is sourced from PubChem (CID 122678514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).